N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide

C21H17FN4O2S2 — CID 134008292

About N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide

N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide (PubChem CID 134008292) has the molecular formula C21H17FN4O2S2 and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide
• PubChem CID: 134008292
• Molecular Formula: C21H17FN4O2S2
• Molecular Weight: 440.53 g/mol
• Exact Mass: 440.08
• IUPAC Name: N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide
• SMILES: Cc1cc(CSc2ncccc2C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)no1
• InChI: InChI=1S/C21H17FN4O2S2/c1-13-9-16(26-28-13)12-29-20-18(3-2-8-23-20)19(27)25-21-24-11-17(30-21)10-14-4-6-15(22)7-5-14/h2-9,11H,10,12H2,1H3,(H,24,25,27)
• InChIKey: HQZKZQIXRQKBIH-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 80.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.53
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide?

The IUPAC name of N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide (CID 134008292) is N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide?

The canonical SMILES for N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide is Cc1cc(CSc2ncccc2C(=O)Nc2ncc(Cc3ccc(F)cc3)s2)no1.

What is the InChIKey of N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide?

The InChIKey is HQZKZQIXRQKBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN4O2S2/c1-13-9-16(26-28-13)12-29-20-18(3-2-8-23-20)19(27)25-21-24-11-17(30-21)10-14-4-6-15(22)7-5-14/h2-9,11H,10,12H2,1H3,(H,24,25,27).

What are the key properties of N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide?

N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide has a molecular weight of 440.53 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]-2-[(5-methyl-1,2-oxazol-3-yl)methylsulfanyl]pyridine-3-carboxamide is sourced from PubChem (CID 134008292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).